2657
  -OEChem-05062420472D

 54 57  0     1  0  0  0  0  0999 V2000
    8.0622   -0.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6395   -0.1273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421    1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8694    0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7591   -2.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   -0.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0534   -2.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0566   -1.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292   -1.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9365   -0.1023    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9365    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6086   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2807   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6410   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4983   -3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -0.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -0.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4804   -1.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3044    0.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8997   -3.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366   -4.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0968   -4.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9249   -2.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 31  1  0  0  0  0
  3 35  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 33  2  0  0  0  0
 10 34  2  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 32  1  0  0  0  0
 14 28  2  3  0  0  0
 15 29  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 46  1  0  0  0  0
 17 30  1  0  0  0  0
 17 35  2  0  0  0  0
 18 35  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 45  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 34  1  0  0  0  0
 36 50  1  0  0  0  0
 36 51  1  0  0  0  0
 36 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7+ABgAAAAAAAAAAAAAABYAWAAAAAgQAAAAAAQAAABgAAAHgQcCAAADCjF1gajmRP6EgisAwXyfAAA8KlhCjkTKJW4IFiCZJggxCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1<I>H</I>-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
VAAUVRVFOQPIGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
554.04605846

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N8O7S3

> <PUBCHEM_MOLECULAR_WEIGHT>
554.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
288

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.04605846

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  3
20  12  3
13  16  8
13  29  8
14  28  1
15  29  8
15  33  8
16  34  8
17  30  8
17  35  8
3  31  8
3  35  8
30  31  8
33  34  8

$$$$